2,3-bis(chloromethyl)-6-(trifluoromethyl)pyridine

• ChemBase ID: 795691
• Molecular Formular: C8H6Cl2F3N
• Molecular Mass: 244.0411496
• Monoisotopic Mass: 242.98293922
• SMILES: n1c(c(ccc1C(F)(F)F)CCl)CCl
• Canonical SMILES: ClCc1nc(ccc1CCl)C(F)(F)F
• InChI: InChI=1S/C8H6Cl2F3N/c9-3-5-1-2-7(8(11,12)13)14-6(5)4-10/h1-2H,3-4H2
• InChIKey: LDAJXLATKMNLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(chloromethyl)-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-bis(chloromethyl)-6-(trifluoromethyl)pyridine
• Synonyms: 2,3-Bis(chloroMethyl)-6-(trifluoroMethyl)pyridine

Database IDs

• CAS Number: 1356110-02-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2752264
• LogD (pH = 7.4): 3.2752283
• Log P: 3.2752283
• Molar Refractivity: 48.7144 cm^3
• Polarizability: 18.192802 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%